ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

C26H21F3O2S — CID 67185668

IUPACethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H21F3O2S/c1-3-31-25(30)19-9-5-8-18(15-19)22-12-6-11-21-16(2)23(32-24(21)22)14-17-7-4-10-20(13-17)26(27,28)29/h4-13,15H,3,14H2,1-2H3
InChIKeyGNLUJFLCELUTHU-UHFFFAOYSA-N
MW454.51 g/mol
LogP7.66
Rot. Bonds5

About ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67185668) has the molecular formula C26H21F3O2S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67185668
Molecular FormulaC26H21F3O2S
Molecular Weight454.51 g/mol
Exact Mass454.12
IUPAC Nameethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H21F3O2S/c1-3-31-25(30)19-9-5-8-18(15-19)22-12-6-11-21-16(2)23(32-24(21)22)14-17-7-4-10-20(13-17)26(27,28)29/h4-13,15H,3,14H2,1-2H3
InChIKeyGNLUJFLCELUTHU-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 67185668) is ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is GNLUJFLCELUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O2S/c1-3-31-25(30)19-9-5-8-18(15-19)22-12-6-11-21-16(2)23(32-24(21)22)14-17-7-4-10-20(13-17)26(27,28)29/h4-13,15H,3,14H2,1-2H3.
What are the key properties of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 454.51 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67185668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).